N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 647244
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)CCN(C)C)c(nco1)C
• Canonical SMILES: CN(CCN(C(=O)c1ocnc1C)Cc1sccc1C)C
• InChI: InChI=1S/C15H21N3O2S/c1-11-5-8-21-13(11)9-18(7-6-17(3)4)15(19)14-12(2)16-10-20-14/h5,8,10H,6-7,9H2,1-4H3
• InChIKey: AOKKTUUGXYXIPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-oxazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-methyl-2-thienyl)methyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4198987
• LogD (pH = 7.4): 0.3355736
• Log P: 1.4339213
• 摩尔折射率: 84.671 cm^3
• 极化性: 31.683565 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.13
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6